(2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid

C14H18ClNO4 — CID 11877324

IUPAC(2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O
InChIInChI=1S/C14H18ClNO4/c1-7(2)5-11(14(19)20)16-12(17)9-4-3-8(15)6-10(9)13(16)18/h3,7,9-11H,4-6H2,1-2H3,(H,19,20)/t9-,10-,11+/m0/s1
InChIKeyZWGQYPYNNLAWSN-GARJFASQSA-N
MW299.75 g/mol
LogP2.00
Rot. Bonds4

About (2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid

(2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid (PubChem CID 11877324) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is (2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid
PubChem CID11877324
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name(2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O
InChIInChI=1S/C14H18ClNO4/c1-7(2)5-11(14(19)20)16-12(17)9-4-3-8(15)6-10(9)13(16)18/h3,7,9-11H,4-6H2,1-2H3,(H,19,20)/t9-,10-,11+/m0/s1
InChIKeyZWGQYPYNNLAWSN-GARJFASQSA-N
XLogP2.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid (CID 11877324) is (2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O.
What is the InChIKey of (2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid?
The InChIKey is ZWGQYPYNNLAWSN-GARJFASQSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-7(2)5-11(14(19)20)16-12(17)9-4-3-8(15)6-10(9)13(16)18/h3,7,9-11H,4-6H2,1-2H3,(H,19,20)/t9-,10-,11+/m0/s1.
What are the key properties of (2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid?
(2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid is sourced from PubChem (CID 11877324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).